CID 507579

(4s)-5-[[2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-cyclopentyl-2-oxo-ethyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H41ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)NC(C1CCCC1)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C28H41ClN4O7S/c1-17(2)15-40-28(39)32-21(11-12-23(34)35)26(37)33-24(19-8-3-4-9-19)27(38)31-22(16-41)25(36)30-14-13-18-7-5-6-10-20(18)29/h5-7,10,17,19,21-22,24,41H,3-4,8-9,11-16H2,1-2H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)(H,34,35)/t21-,22-,24?/m0/s1
InChIKey
KCHDPOKPYNVYEH-AJVCAZFQSA-N
Compound name
(4S)-5-[[2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.23846 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.24574 244.2
[M+Na]+ 635.22768 237.5
[M-H]- 611.23118 246.5
[M+NH4]+ 630.27228 246.0
[M+K]+ 651.20162 236.6
[M+H-H2O]+ 595.23572 236.7
[M+HCOO]- 657.23666 248.4
[M+CH3COO]- 671.25231 265.5
[M+Na-2H]- 633.21313 233.7
[M]+ 612.23791 247.4
[M]- 612.23901 247.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.